GENERAL INFO

Title: 000028991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.597021314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 -0.8386 -0.8292 1.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9552 -70.8026 -87.6203 -13.2864 -0.6324 2.5286

JOB |

Energies

Energy Value Units
SCF Done: -575.597025534 Eh
Zero-point correction 0.255640 Eh
Thermal correction to Energy 0.269297 Eh
Thermal correction to Enthalpy 0.270241 Eh
Thermal correction to Gibbs Free Energy 0.213763 Eh
Sum of electronic and zero-point Energies -575.341386 Eh
Sum of electronic and thermal Energies -575.327729 Eh
Sum of electronic and thermal Enthalpies -575.326785 Eh
Sum of electronic and thermal Free Energies -575.383263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5692 0.7391 -0.8916 1.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2959 -72.7056 -87.1435 -13.7067 2.0580 -3.6803

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